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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)(OC)=O |
| InChI: | InChI=1/C11H13N5O6P/c1-19-23(18)20-2-5-8(22-23)7(17)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7+,8-,11-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.0113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.228 g/mol | logS: -1.86352 | SlogP: -0.6998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521374 | Sterimol/B1: 3.72583 | Sterimol/B2: 4.30495 | Sterimol/B3: 4.33524 | |||
| Sterimol/B4: 4.37768 | Sterimol/L: 17.3509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.382 | Positive charged surface: 357.195 | Negative charged surface: 164.187 | Volume: 265.875 | |||
| Hydrophobic surface: 251.955 | Hydrophilic surface: 269.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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